TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.201 | 3.893 eV |
| ▸ | S2 | A' | 0.088 | 4.217 eV |
| ▸ | S3 | A' | 0.128 | 4.627 eV |
| ▸ | S4 | A' | 0.749 | 4.832 eV |
| ▸ | S5 | A" | 0.000 | 4.843 eV |
| ▸ | S6 | A' | 0.511 | 5.184 eV |
| ▸ | S7 | A' | 0.341 | 5.381 eV |
| ▸ | S8 | A" | 0.000 | 5.441 eV |
| ▸ | S9 | A' | 0.010 | 5.604 eV |
| ▸ | S10 | A' | 0.235 | 5.745 eV |
| ▸ | S11 | A" | 0.000 | 5.823 eV |
| ▸ | S12 | A' | 0.003 | 5.841 eV |
| ▸ | S13 | A' | 0.315 | 6.023 eV |
| ▸ | S14 | A' | 0.951 | 6.076 eV |
| ▸ | S15 | A" | 0.000 | 6.246 eV |
| ▸ | S16 | A' | 0.103 | 6.249 eV |
| ▸ | S17 | A' | 0.084 | 6.355 eV |
| ▸ | S18 | A' | 0.102 | 6.526 eV |
| ▸ | S19 | A' | 0.322 | 6.571 eV |
| ▸ | S20 | A" | 0.000 | 6.611 eV |
| ▸ | S21 | A' | 0.063 | 6.743 eV |
| ▸ | S22 | A" | 0.000 | 6.830 eV |
| ▸ | S23 | A' | 0.001 | 6.845 eV |
| ▸ | S24 | A" | 0.000 | 6.923 eV |
| ▸ | S25 | A' | 0.016 | 6.948 eV |
| ▸ | S26 | A" | 0.000 | 6.970 eV |
| ▸ | S27 | A" | 0.002 | 7.058 eV |
| ▸ | S28 | A' | 0.122 | 7.101 eV |
| ▸ | S29 | A" | 0.008 | 7.111 eV |
| ▸ | S30 | A' | 0.192 | 7.197 eV |
| ▸ | S31 | A' | 0.149 | 7.199 eV |
| ▸ | S32 | A" | 0.001 | 7.286 eV |
| ▸ | S33 | A" | 0.000 | 7.320 eV |
| ▸ | S34 | A' | 0.055 | 7.336 eV |
| ▸ | S35 | A" | 0.000 | 7.374 eV |
| ▸ | S36 | A" | 0.000 | 7.395 eV |
| ▸ | S37 | A' | 0.067 | 7.443 eV |
| ▸ | S38 | A" | 0.001 | 7.460 eV |
| ▸ | S39 | A" | 0.001 | 7.479 eV |
| ▸ | S40 | A" | 0.001 | 7.533 eV |
| ▸ | S41 | A' | 0.093 | 7.539 eV |
| ▸ | S42 | A' | 0.009 | 7.621 eV |
| ▸ | S43 | A" | 0.000 | 7.636 eV |
| ▸ | S44 | A' | 0.040 | 7.681 eV |
| ▸ | S45 | A" | 0.000 | 7.748 eV |
| ▸ | S46 | A" | 0.002 | 7.772 eV |
| ▸ | S47 | A' | 0.088 | 7.800 eV |
| ▸ | S48 | A" | 0.000 | 7.808 eV |
| ▸ | S49 | A" | 0.000 | 7.837 eV |
| ▸ | S50 | A" | 0.001 | 7.884 eV |
| ▸ | S51 | A" | 0.005 | 7.914 eV |
| ▸ | S52 | A' | 0.063 | 7.919 eV |
| ▸ | S53 | A' | 0.374 | 7.958 eV |
| ▸ | S54 | A" | 0.007 | 7.967 eV |
| ▸ | S55 | A" | 0.001 | 7.984 eV |
| ▸ | S56 | A" | 0.000 | 8.020 eV |
| ▸ | S57 | A" | 0.007 | 8.037 eV |
| ▸ | S58 | A" | 0.000 | 8.072 eV |
| ▸ | S59 | A" | 0.001 | 8.109 eV |
| ▸ | S60 | A' | 0.018 | 8.178 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40489.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:19:58
Added 2026-09-10 20:27:05
Legacy ID None
System
Full Name [1]Benzothieno[2,3-d]naphtho[2,3-b]thiophene
Short Name CID102189388
PubChem CID 102189388
Formula C18H10S2
Mass 290.4 u
Point Group Cs
Orientation xy
Aliases 3,11-dithiapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(20),2(10),4,6,8,12,14,16,18-nonaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1456 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix